Information card for entry 7207340

Structure parameters

• Formula: C52 H42 F6 N4 O4
• Calculated formula: C52 H42 F6 N4 O4
• SMILES: CC1(N(=O)=C(c2ccc3ccc4cccc5c4c3c2cc5)[N](C1(C)C)=O)C.Fc1c(F)c(F)c(F)c(F)c1F.C1(c2ccc3ccc4cccc5ccc2c3c45)=N(C(C(C)(C)[N]1=O)(C)C)=O
• Title of publication: Radicals organized by disk shaped aromatics ‒ polymorphism and co-crystals that tune inter-electron exchange
• Authors of publication: Akpinar, Handan; Mague, Joel T.; Novak, Miguel A.; Friedman, Jonathan R.; Lahti, Paul M.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 1515
• a: 15.354 ± 0.0003 Å
• b: 7.5164 ± 0.0002 Å
• c: 18.7218 ± 0.0004 Å
• α: 90°
• β: 97.967 ± 0.0013°
• γ: 90°
• Cell volume: 2139.77 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No